4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile

C20H26FN — CID 54111541

IUPAC4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(CCC=CCF)CC2)cc1
InChIInChI=1S/C20H26FN/c21-15-3-1-2-4-17-5-7-18(8-6-17)9-10-19-11-13-20(16-22)14-12-19/h1,3,11-14,17-18H,2,4-10,15H2
InChIKeyNHLQLTIMBGNLBK-UHFFFAOYSA-N
MW299.43 g/mol
LogP5.60
Rot. Bonds7

About 4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile

4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile (PubChem CID 54111541) has the molecular formula C20H26FN and a molecular weight of 299.43 g/mol. Its IUPAC name is 4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile
PubChem CID54111541
Molecular FormulaC20H26FN
Molecular Weight299.43 g/mol
Exact Mass299.20
IUPAC Name4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(CCC=CCF)CC2)cc1
InChIInChI=1S/C20H26FN/c21-15-3-1-2-4-17-5-7-18(8-6-17)9-10-19-11-13-20(16-22)14-12-19/h1,3,11-14,17-18H,2,4-10,15H2
InChIKeyNHLQLTIMBGNLBK-UHFFFAOYSA-N
XLogP5.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.43
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile (CID 54111541) is 4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile is N#Cc1ccc(CCC2CCC(CCC=CCF)CC2)cc1.
What is the InChIKey of 4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile?
The InChIKey is NHLQLTIMBGNLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN/c21-15-3-1-2-4-17-5-7-18(8-6-17)9-10-19-11-13-20(16-22)14-12-19/h1,3,11-14,17-18H,2,4-10,15H2.
What are the key properties of 4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile?
4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile has a molecular weight of 299.43 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 54111541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).